LiCrNiO4

High-Entropy Materials HEA

MP-ID: mp-768708 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

LiCrNiO4

MP-ID

mp-768708

Elements

Sites

Density

4.2678

g/cm³

Volume

141.34

Å³

Cell a

5.8451

Cell b

5.8451

Cell c

5.8451

α Angle

120.40

β Angle

119.47

γ Angle

90.11

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.50	4.7963	100.0	(0,1,-1)
18.67	4.7516	69.1	(1,0,-1)
30.34	2.9460	1.0	(1,-1,1)
35.87	2.5038	21.4	(1,-2,1)
36.01	2.4939	16.8	(1,2,-2)
36.11	2.4876	10.9	(2,1,-2)
36.15	2.4847	29.7	(2,-1,-1)
37.50	2.3982	10.2	(0,2,-2)
37.87	2.3758	9.9	(2,0,-2)
43.77	2.0684	59.7	(2,-2,0)
43.85	2.0645	30.2	(2,2,-2)
47.59	1.9107	3.5	(1,-2,2)
47.86	1.9006	4.5	(0,3,-2)
48.09	1.8922	7.4	(3,0,-2)
48.27	1.8854	2.0	(2,-1,-2)
57.66	1.5988	2.0	(0,3,-3)
57.75	1.5963	12.6	(2,-3,1)
57.99	1.5903	5.8	(2,3,-3)
58.06	1.5887	4.2	(3,2,-3)
58.08	1.5880	8.4	(3,-2,-1)
58.25	1.5839	1.1	(3,0,-3)
63.12	1.4730	9.0	(2,-2,2)
63.69	1.4612	35.6	(4,0,-2)
64.12	1.4524	8.7	(2,-2,-2)

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Energy Properties

Formation Energy/atom

-1.73325

eV/atom

Energy/atom

-7.03810

eV/atom

Energy above Hull

0.1030

eV/atom

Uncorrected Energy

-5.9970

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0020

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.042470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.0514

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.116%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9860

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.060

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfzv aaadxiza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768708

Reference Citation

The crystal structure and related material properties of LiCrNiO4 were obtained from the Materials Project database (MP-ID: mp-768708, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiCrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84512722
_cell_length_b   5.84512722
_cell_length_c   5.84512722
_cell_angle_alpha   120.40083656
_cell_angle_beta   119.46920038
_cell_angle_gamma   90.11447805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrNiO4
_chemical_formula_sum   'Li2 Cr2 Ni2 O8'
_cell_volume   141.33721345
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.62935200  0.87935200  0.75000000  1.0
  Li  Li1  1  0.37064800  0.12064800  0.25000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.50000000  1.0
  O  O6  1  0.76154800  0.28832200  0.02677400  1.0
  O  O7  1  0.76931800  0.73820600  0.03111200  1.0
  O  O8  1  0.20709400  0.73820600  0.46888800  1.0
  O  O9  1  0.76154800  0.73477400  0.47322600  1.0
  O  O10  1  0.23845200  0.26522600  0.52677400  1.0
  O  O11  1  0.23068200  0.26179400  0.96888800  1.0
  O  O12  1  0.79290600  0.26179400  0.53111200  1.0
  O  O13  1  0.23845200  0.71167800  0.97322600  1.0

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